4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol

C21H22N4O — CID 136723921

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cc(C)ccc1C
InChIInChI=1S/C21H22N4O/c1-11-5-6-12(2)17(7-11)25-10-18(26)19(20(25)22)21-23-15-8-13(3)14(4)9-16(15)24-21/h5-9,22,26H,10H2,1-4H3,(H,23,24)/b22-20-
InChIKeyARYYSWYTEFPIBS-XDOYNYLZSA-N
MW346.43 g/mol
LogP4.56
Rot. Bonds2

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136723921) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136723921
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cc(C)ccc1C
InChIInChI=1S/C21H22N4O/c1-11-5-6-12(2)17(7-11)25-10-18(26)19(20(25)22)21-23-15-8-13(3)14(4)9-16(15)24-21/h5-9,22,26H,10H2,1-4H3,(H,23,24)/b22-20-
InChIKeyARYYSWYTEFPIBS-XDOYNYLZSA-N
XLogP4.56
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol (CID 136723921) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cc(C)ccc1C.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is ARYYSWYTEFPIBS-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N4O/c1-11-5-6-12(2)17(7-11)25-10-18(26)19(20(25)22)21-23-15-8-13(3)14(4)9-16(15)24-21/h5-9,22,26H,10H2,1-4H3,(H,23,24)/b22-20-.
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 346.43 g/mol, XLogP of 4.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136723921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).